tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C19H32FIN4O2 — CID 111854569

IUPACtert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-6-21-17(24-13-15-8-9-16(20)14(2)12-15)22-10-7-11-23-18(25)26-19(3,4)5;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyOGNPCKPDCRQDMY-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111854569) has the molecular formula C19H32FIN4O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111854569
Molecular FormulaC19H32FIN4O2
Molecular Weight494.39 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-6-21-17(24-13-15-8-9-16(20)14(2)12-15)22-10-7-11-23-18(25)26-19(3,4)5;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,23,25)(H2,21,22,24);1H
InChIKeyOGNPCKPDCRQDMY-UHFFFAOYSA-N
XLogP3.72
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111886903
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111854408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111854569) is tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is OGNPCKPDCRQDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2.HI/c1-6-21-17(24-13-15-8-9-16(20)14(2)12-15)22-10-7-11-23-18(25)26-19(3,4)5;/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,23,25)(H2,21,22,24);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111854569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).